[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

C14H25NO14S — CID 91854205

IUPAC[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C14H25NO14S/c1-4(18)15-7-9(20)11(6(3-17)26-13(7)22)28-14-12(29-30(23,24)25)10(21)8(19)5(2-16)27-14/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1
InChIKeyOGXRAUCGICJZBD-RPHKZZMBSA-N
MW463.41 g/mol
LogP-5.43
Rot. Bonds7

About [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 91854205) has the molecular formula C14H25NO14S and a molecular weight of 463.41 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
PubChem CID91854205
Molecular FormulaC14H25NO14S
Molecular Weight463.41 g/mol
Exact Mass463.10
IUPAC Name[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C14H25NO14S/c1-4(18)15-7-9(20)11(6(3-17)26-13(7)22)28-14-12(29-30(23,24)25)10(21)8(19)5(2-16)27-14/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1
InChIKeyOGXRAUCGICJZBD-RPHKZZMBSA-N
XLogP-5.43
TPSA241.77 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500463.41
LogP ≤ 5-5.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 146017007
[(2R,3S,4R,5R,6S)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
CID 175973159
N-[(3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 69476714
[(2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 156616047
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91855504
N-[(2S,3R,4R,5S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 11892992
N-[(2S,3S,4S,5S,6S)-5-[(2R,3S,4S,5S,6S)-3-acetamido-5-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 46936918
N-[(2R,3R,4R,5S,6R)-5-[(2R,3S,4S,5R,6S)-3-acetamido-5-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 163040497
N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91972062
N-[(3S,4R,5S,6S)-5-[(2S,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 118719307
N-[(3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91860553
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 70788957

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (CID 91854205) is [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
The InChIKey is OGXRAUCGICJZBD-RPHKZZMBSA-N. The full InChI is InChI=1S/C14H25NO14S/c1-4(18)15-7-9(20)11(6(3-17)26-13(7)22)28-14-12(29-30(23,24)25)10(21)8(19)5(2-16)27-14/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?
[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 463.41 g/mol, XLogP of -5.43, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 91854205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).